TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.111 | 2.551 eV |
| ▸ | S2 | A' | 0.005 | 3.472 eV |
| ▸ | S3 | A' | 0.057 | 3.742 eV |
| ▸ | S4 | A' | 0.018 | 3.914 eV |
| ▸ | S5 | A' | 2.834 | 4.633 eV |
| ▸ | S6 | A' | 1.526 | 4.682 eV |
| ▸ | S7 | A' | 0.552 | 4.864 eV |
| ▸ | S8 | A' | 0.753 | 4.924 eV |
| ▸ | S9 | A' | 0.000 | 5.355 eV |
| ▸ | S10 | A" | 0.000 | 5.369 eV |
| ▸ | S11 | A' | 0.001 | 5.418 eV |
| ▸ | S12 | A' | 0.054 | 5.593 eV |
| ▸ | S13 | A' | 0.028 | 5.617 eV |
| ▸ | S14 | A' | 0.005 | 5.796 eV |
| ▸ | S15 | A' | 0.008 | 5.869 eV |
| ▸ | S16 | A" | 0.000 | 5.949 eV |
| ▸ | S17 | A' | 0.052 | 5.970 eV |
| ▸ | S18 | A" | 0.000 | 6.053 eV |
| ▸ | S19 | A' | 0.242 | 6.076 eV |
| ▸ | S20 | A" | 0.000 | 6.196 eV |
| ▸ | S21 | A" | 0.000 | 6.268 eV |
| ▸ | S22 | A' | 0.138 | 6.290 eV |
| ▸ | S23 | A" | 0.000 | 6.312 eV |
| ▸ | S24 | A' | 0.030 | 6.402 eV |
| ▸ | S25 | A" | 0.000 | 6.409 eV |
| ▸ | S26 | A" | 0.000 | 6.508 eV |
| ▸ | S27 | A' | 0.015 | 6.513 eV |
| ▸ | S28 | A" | 0.000 | 6.546 eV |
| ▸ | S29 | A' | 0.001 | 6.675 eV |
| ▸ | S30 | A" | 0.000 | 6.719 eV |
| ▸ | S31 | A" | 0.000 | 6.735 eV |
| ▸ | S32 | A' | 0.002 | 6.754 eV |
| ▸ | S33 | A' | 0.023 | 6.786 eV |
| ▸ | S34 | A" | 0.000 | 6.853 eV |
| ▸ | S35 | A' | 0.015 | 6.860 eV |
| ▸ | S36 | A" | 0.000 | 7.050 eV |
| ▸ | S37 | A' | 0.001 | 7.062 eV |
| ▸ | S38 | A' | 0.001 | 7.082 eV |
| ▸ | S39 | A" | 0.001 | 7.122 eV |
| ▸ | S40 | A' | 0.013 | 7.126 eV |
| ▸ | S41 | A" | 0.000 | 7.155 eV |
| ▸ | S42 | A' | 0.005 | 7.180 eV |
| ▸ | S43 | A' | 0.041 | 7.216 eV |
| ▸ | S44 | A' | 0.021 | 7.232 eV |
| ▸ | S45 | A" | 0.000 | 7.274 eV |
| ▸ | S46 | A" | 0.000 | 7.329 eV |
| ▸ | S47 | A' | 0.041 | 7.424 eV |
| ▸ | S48 | A" | 0.000 | 7.486 eV |
| ▸ | S49 | A' | 0.177 | 7.506 eV |
| ▸ | S50 | A' | 0.010 | 7.584 eV |
| ▸ | S51 | A" | 0.001 | 7.612 eV |
| ▸ | S52 | A' | 0.048 | 7.625 eV |
| ▸ | S53 | A" | 0.001 | 7.664 eV |
| ▸ | S54 | A" | 0.001 | 7.701 eV |
| ▸ | S55 | A" | 0.006 | 7.743 eV |
| ▸ | S56 | A' | 0.111 | 7.784 eV |
| ▸ | S57 | A" | 0.000 | 7.793 eV |
| ▸ | S58 | A' | 0.076 | 7.826 eV |
| ▸ | S59 | A" | 0.000 | 7.856 eV |
| ▸ | S60 | A" | 0.000 | 7.889 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25100.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:36:06
Added 2026-09-10 19:40:11
Legacy ID None
System
Full Name 2-Ethynylpentacene
Short Name 2-ethynylpentacene
PubChem CID 91221301
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1214 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix